(4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C13H17F3N2O3S — CID 100713801

IUPAC(4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1c[nH]c(C(F)(F)F)c1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H17F3N2O3S/c14-13(15,16)12-7-9(8-17-12)22(19,20)18-5-6-21-11-4-2-1-3-10(11)18/h7-8,10-11,17H,1-6H2/t10-,11+/m0/s1
InChIKeyWMSVKTPKVSIFJV-WDEREUQCSA-N
MW338.35 g/mol
LogP2.37
Rot. Bonds2

About (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 100713801) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID100713801
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name(4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1c[nH]c(C(F)(F)F)c1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H17F3N2O3S/c14-13(15,16)12-7-9(8-17-12)22(19,20)18-5-6-21-11-4-2-1-3-10(11)18/h7-8,10-11,17H,1-6H2/t10-,11+/m0/s1
InChIKeyWMSVKTPKVSIFJV-WDEREUQCSA-N
XLogP2.37
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 100713801) is (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is O=S(=O)(c1c[nH]c(C(F)(F)F)c1)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is WMSVKTPKVSIFJV-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c14-13(15,16)12-7-9(8-17-12)22(19,20)18-5-6-21-11-4-2-1-3-10(11)18/h7-8,10-11,17H,1-6H2/t10-,11+/m0/s1.
What are the key properties of (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 338.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[[5-(trifluoromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 100713801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).